环聚合物表面跳跃中的实时动力学和详细平衡:挫败的跳跃的影响
Dil K Limbu1, Farnaz A Shakib1
1Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, New Jersey 07102, United States.
The journal of physical chemistry letters
|September 21, 2023
概括
环聚合物表面跳跃 (RPSH) 准确地模拟了分子动力学中的量子效应. 对于节能和详细平衡而言,正确处理受挫的蜂至关重要,确保正确的量子动态和群体.
科学领域:
- 计算化学计算化学
- 量子动力学 量子动力学是什么?
- 分子模拟分子模拟
背景情况:
- 环聚合物表面跳跃 (RPSH) 是一种将核量子效应 (零点能量,道) 纳入非adiabatic分子动力学的方法.
- 广泛采用需要对各种条件进行彻底的基准测试,突出优势和局限性.
研究的目的:
- 在RPSH模拟中调查节能和详细平衡.
- 为了解决在表面跳跃算法中处理经典禁止过渡的关键问题.
主要方法:
- 使用了塔利的避免交叉模型.
- 采用了双态量子系统,与具有朗格温动态的经典浴相结合.
- 探测了表面跳跃算法处理对量子转换的影响.
主要成果:
- 证明精确处理受挫的蜂对于RPSH至关重要.
- 展示了适当的蜂处理对于实时动态准确性的重要性.
- 证实了正确的蜂处理对于复制量子博尔茨曼群体的必要性.
结论:
- 在RPSH中对挫败的子进行适当的治疗是准确的非adiabatic分子动态的关键.
- 这种方法确保了正确的节能和详细的平衡.
- 精确的动态和量子博尔茨曼群体是可以通过适当的RPSH实现实现的.
相关概念视频
Radical Chain-Growth Polymerization: Overview
2.5K
Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
2.5K
Radical Chain-Growth Polymerization: Mechanism
2.6K
The radical chain-growth polymerization mechanism consists of three steps: initiation, propagation, and termination of polymerization. The polymerization initiates when a free radical generated from the radical initiator adds to the unsaturated bond in the monomer. The unpaired electron of the free radical and one π electron in the unsaturated bond creates a σ bond between the free radical and the monomer. As a result, the other π electron in the unsaturated bond converts this...
2.6K
Step-Growth Polymerization: Overview
3.5K
Step-growth or condensation polymerization is a stepwise reaction of bi or multifunctional monomers to form long-chain polymers. As all the monomers are reactive, most of the monomers are consumed at the early stages of the reaction to form small chains of reactive oligomers, which then combine to form long polymer chains in the late stages. Hence, the reaction has to proceed for a long time to achieve high molecular weight polymers.
Many natural and synthetic polymers are produced by...
Many natural and synthetic polymers are produced by...
3.5K
Radical Chain-Growth Polymerization: Chain Branching
2.0K
The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
2.0K
Ziegler–Natta Chain-Growth Polymerization: Overview
3.3K
Ziegler–Natta polymerization is another form of addition or chain‐growth polymerization used for synthesizing linear polymers over branched polymers. The catalyst used for polymerization is the Ziegler–Natta catalyst, named after Karl Ziegler and Giulio Natta, who developed it in 1953. This catalyst is an organometallic complex of titanium tetrachloride and triethyl aluminum, with the active form of the catalyst being an alkyl titanium compound. Using the Ziegler–Natta...
3.3K


